23665343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 -1 1 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 10 10 11 11 12 2 9 9 5 6 9 13 7 8 14 15 16 10 17 11 18 12 19 12 20 21 7 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 4 5 6 9 13 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 4.5981 3.732 4.5981 2.866 2.866 2 2 3.732 3.732 2 3.732 2.866 2.866 2.31 1.4631 1.69 1.4631 4.269 1.4631 4.269 2.866 2.5 2 0.5 0.5 -0.5 1 -1 -1 1 -2 -2 -2.5 1.12 1.5369 1.31 0.4631 -0.69 -0.69 -2.31 -2.31 -3.12 3 8 8 8 8 8 8 4 5 5 7 8 10 11 6 7 8 10 11 12 12 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 142 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703020000000000000000000000000000000000000300000000000000000010000001A00000000000D00809800320880000000880220D2080002000020000008880100008808203280151080200024C00108880788C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-phenylpropanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-phenylpropanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-phenylpropanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-phenylpropanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-phenylpropanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-phenylpropionate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H10O2.Na/c1-7(9(10)11)8-5-3-2-4-6-8;/h2-7H,1H3,(H,10,11);/q;+1/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XONFXAPGWZHBHN-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 172.05002381 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H9NaO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 172.16 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=CC=CC=C1)C(=O)[O-].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=CC=CC=C1)C(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 40.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 172.05002381 12 1 0 1 0 0 0 0 2 -1